(2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate

C32H56O6 — CID 74319233

IUPAC(2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate
SMILESCC(=O)OCC(C)(O)C(O)CCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC(O)C(C)(C)O
InChIInChI=1S/C32H56O6/c1-24(15-11-17-26(3)19-21-29(34)31(6,7)36)13-9-10-14-25(2)16-12-18-27(4)20-22-30(35)32(8,37)23-38-28(5)33/h13-14,17-18,29-30,34-37H,9-12,15-16,19-23H2,1-8H3
InChIKeyNEHIFLHZEGCZTI-UHFFFAOYSA-N
MW536.79 g/mol
LogP6.48
Rot. Bonds19

About (2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate

(2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate (PubChem CID 74319233) has the molecular formula C32H56O6 and a molecular weight of 536.79 g/mol. Its IUPAC name is (2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate.

Molecular Properties

Compound Name(2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate
PubChem CID74319233
Molecular FormulaC32H56O6
Molecular Weight536.79 g/mol
Exact Mass536.41
IUPAC Name(2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate
SMILESCC(=O)OCC(C)(O)C(O)CCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC(O)C(C)(C)O
InChIInChI=1S/C32H56O6/c1-24(15-11-17-26(3)19-21-29(34)31(6,7)36)13-9-10-14-25(2)16-12-18-27(4)20-22-30(35)32(8,37)23-38-28(5)33/h13-14,17-18,29-30,34-37H,9-12,15-16,19-23H2,1-8H3
InChIKeyNEHIFLHZEGCZTI-UHFFFAOYSA-N
XLogP6.48
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.79
LogP ≤ 56.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3-acetyloxy-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate
CID 74319234
[(3R,6E,10E,14E,18E,22R)-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl] acetate
CID 24801245
(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoic acid
CID 15825764
(2Z,6E,10R)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoic acid
CID 156580639
(2Z,6Z)-3,7,11-trimethyldodeca-2,6-diene-1,10,11-triol
CID 15378080
[(3S,6S,7R,10R,11S,14E,18E)-2,3,6,10,11-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-14,18,22-trien-7-yl] acetate
CID 162904726
(2E,6S,7S,10E,14E,18S,19S,22E)-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraene-1,6,7,18,19,24-hexol
CID 101223934
(6E,10S,11S,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaene-10,11-diol
CID 10456150
(2E,6E,10S,11S,15S,19S,23R,27R,31R)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,34-triene-1,10,11,15,19,23,27,31-octol
CID 124825354
(3R)-2,6-dimethyloct-6-ene-2,3-diol
CID 141318928
(10-hydroxy-2,6,10-trimethyldodeca-2,6-dienyl) acetate
CID 173356213
2-(14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl)-5-methylcyclohexa-2,5-diene-1,4-dione
CID 75149545

Frequently Asked Questions

What is the IUPAC name of (2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate?
The IUPAC name of (2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate (CID 74319233) is (2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate.
What is the SMILES notation for (2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate?
The canonical SMILES for (2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate is CC(=O)OCC(C)(O)C(O)CCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC(O)C(C)(C)O.
What is the InChIKey of (2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate?
The InChIKey is NEHIFLHZEGCZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56O6/c1-24(15-11-17-26(3)19-21-29(34)31(6,7)36)13-9-10-14-25(2)16-12-18-27(4)20-22-30(35)32(8,37)23-38-28(5)33/h13-14,17-18,29-30,34-37H,9-12,15-16,19-23H2,1-8H3.
What are the key properties of (2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate?
(2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate has a molecular weight of 536.79 g/mol, XLogP of 6.48, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate is sourced from PubChem (CID 74319233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).